LAMMPS (18 Feb 2013)
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  1 by 1 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms

pair_style	meam
pair_coeff	* * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

#region		void cylinder z 8 5 2.5 INF INF
#delete_atoms	region void

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

timestep	0.001
run		100
Memory usage per processor = 6.78767 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -8232.7767            0   -8179.1466    1386.6643     19547.02 
      25    222.78953   -8188.1215            0   -8148.2941    9095.9008     19547.02 
      50          300   -8149.7654            0   -8096.1353    10633.141    19684.382 
      75    304.80657   -8163.4557            0   -8108.9665     7045.457    19759.745 
     100          300   -8173.6884            0   -8120.0584     5952.521    19886.589 
Loop time of 1.5859 on 1 procs for 100 steps with 1912 atoms

Pair  time (%) = 1.56483 (98.6714)
Neigh time (%) = 0.0144849 (0.913355)
Comm  time (%) = 0.00155544 (0.0980796)
Outpt time (%) = 6.19888e-05 (0.00390875)
Other time (%) = 0.0049684 (0.313286)

Nlocal:    1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1672 ave 1672 max 1672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    23806 ave 23806 max 23806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  47612 ave 47612 max 47612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 47612
Ave neighs/atom = 24.9017
Neighbor list builds = 5
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 500 dump.meam.shear

#dump		1 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	1 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

reset_timestep	0
run		3000
Memory usage per processor = 6.96425 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    300.50853   -8173.6884            0   -8137.8874    4992.9811    19894.297 
     100     292.0799   -8177.7235            0   -8142.9266    2566.6872    19871.516 
     200    306.71233   -8177.1504            0   -8140.6103    872.78764      20047.2 
     300     295.7806   -8172.9505            0   -8137.7127    -1053.769    20091.657 
     400    309.18439   -8169.6374            0   -8132.8028   -1784.5443    20122.178 
     500    304.51122   -8163.9147            0   -8127.6369   -160.26993     20183.44 
     600          300     -8158.55            0   -8122.8096    1555.2344    20279.887 
     700    304.32794   -8149.4746            0   -8113.2185    3700.5984    20430.504 
     800    304.79621   -8138.8368            0   -8102.5249    3721.6015     20510.74 
     900    303.87706     -8128.16            0   -8091.9576    4387.1435    20638.992 
    1000          300   -8113.4908            0   -8077.7503    6186.7017    20755.029 
    1100    306.13485   -8097.1731            0   -8060.7018    8904.6623    20879.616 
    1200    309.15674   -8081.8589            0   -8045.0276    10523.683    20996.875 
    1300    304.48415   -8064.5597            0   -8028.2851    10063.026    21126.348 
    1400          300   -8046.7606            0   -8011.0202     10972.46    21238.721 
    1500          300   -8041.3545            0    -8005.614    11939.553    21374.301 
    1600    309.60382   -8035.2271            0   -7998.3425    11340.231      21530.1 
    1700          300   -8029.1688            0   -7993.4284    11298.984    21635.492 
    1800          300   -8034.2178            0   -7998.4773    9635.8998     21737.07 
    1900    299.69156   -8037.3123            0   -8001.6086    6094.2811    21857.993 
    2000    308.23519   -8030.0074            0   -7993.2859    3176.5086    21983.182 
    2100          300   -8031.5977            0   -7995.8573    1352.4566    22112.054 
    2200          300   -8039.3918            0   -8003.6514    2078.9229    22231.755 
    2300    305.77226   -8038.7518            0   -8002.3237    3408.6101     22345.35 
    2400          300   -8034.7719            0   -7999.0314    5324.2456    22468.716 
    2500          300   -8034.9187            0   -7999.1782    7770.9385    22588.417 
    2600          300   -8034.3037            0   -7998.5633    10402.367     22709.34 
    2700    304.22676   -8032.9652            0   -7996.7213    11603.947    22840.035 
    2800    306.55646   -8032.2292            0   -7995.7077    10585.627    22959.736 
    2900    304.12756   -8031.7372            0    -7995.505    7574.3331    23087.988 
    3000    301.87833   -8033.9958            0   -7998.0316    4111.4578    23197.918 
Loop time of 50.5684 on 1 procs for 3000 steps with 1912 atoms

Pair  time (%) = 49.7489 (98.3795)
Neigh time (%) = 0.619643 (1.22536)
Comm  time (%) = 0.0495932 (0.0980715)
Outpt time (%) = 0.000526667 (0.00104149)
Other time (%) = 0.149708 (0.29605)

Nlocal:    1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1657 ave 1657 max 1657 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    23337 ave 23337 max 23337 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  46674 ave 46674 max 46674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46674
Ave neighs/atom = 24.4111
Neighbor list builds = 219
Dangerous builds = 0
